3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid

C13H26N2O3 — CID 61199676

IUPAC3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCCC(C)CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-11(4)9-14(5)13(18)15(10(2)3)8-7-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyAFZQGWSYESMIKY-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.27
Rot. Bonds7

About 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61199676) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61199676
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCCC(C)CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-11(4)9-14(5)13(18)15(10(2)3)8-7-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyAFZQGWSYESMIKY-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid
CID 61455997
4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 106917339
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
4-[[methyl(2-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43296183
3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 63860398
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
4-[[ethyl(2-methylpropyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197198
3-[[ethyl(2-methylprop-2-enyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61184887
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193
3-[3-ethylpentanoyl(propan-2-yl)amino]propanoic acid
CID 120520184

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 61199676) is 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid is CCC(C)CN(C)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is AFZQGWSYESMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-11(4)9-14(5)13(18)15(10(2)3)8-7-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61199676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).